3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate

C19H19F17O5S — CID 89022116

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCC(O)COC(=O)CSCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H19F17O5S/c1-8(6-42-7-10(38)41-5-9(2)37)11(39)40-4-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8-9,37H,3-7H2,1-2H3
InChIKeyKKKYMLICQZPFCA-UHFFFAOYSA-N
MW682.39 g/mol
LogP6.22
Rot. Bonds16

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate (PubChem CID 89022116) has the molecular formula C19H19F17O5S and a molecular weight of 682.39 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
PubChem CID89022116
Molecular FormulaC19H19F17O5S
Molecular Weight682.39 g/mol
Exact Mass682.07
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCC(O)COC(=O)CSCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H19F17O5S/c1-8(6-42-7-10(38)41-5-9(2)37)11(39)40-4-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8-9,37H,3-7H2,1-2H3
InChIKeyKKKYMLICQZPFCA-UHFFFAOYSA-N
XLogP6.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.39
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene
CID 89022115
S-[11-[2-[2-[2-[1,1-difluoro-2-(2-hydroxyethoxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]undecyl] ethanethioate
CID 90068320
3-[2-[3-(2,2-Dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2,2-dimethylbutanoate
CID 159520766
[3-[3-(3-Dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate
CID 58455698
2-(3-Dodecoxy-2-hydroxypropyl)sulfanylacetic acid
CID 139709408
2-(3-Docosoxy-2-hydroxypropyl)sulfanylacetic acid
CID 139709438
Dodecyl 3-(2,3-dihydroxypropylsulfanyl)-2-methylpropanoate
CID 153290391
[(2R)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate
CID 162458929
[(2S)-2-hydroxy-3-(8-octylsulfanyloctoxy)propyl] 2,2-dimethylpropanoate
CID 157944112

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate (CID 89022116) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate is CC(O)COC(=O)CSCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The InChIKey is KKKYMLICQZPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F17O5S/c1-8(6-42-7-10(38)41-5-9(2)37)11(39)40-4-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h8-9,37H,3-7H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate has a molecular weight of 682.39 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 89022116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).